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	hartrees
Energy at 0K	-1035.939302
Energy at 298.15K	-1035.940379
HF Energy	-1035.939302
Nuclear repulsion energy	217.137148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	2985	11.66
2	A'	2373	2275	99.88
3	A'	1481	1420	2.62
4	A'	1317	1263	58.15
5	A'	1146	1099	0.55
6	A'	720	690	84.50
7	A'	640	614	29.99
8	A'	419	402	0.99
9	A'	288	276	1.46
10	A'	93	89	1.26
11	A"	3168	3037	1.27
12	A"	1221	1171	1.07
13	A"	920	882	1.18
14	A"	328	314	0.02
15	A"	183	175	8.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.168	0.230	0.000
C2	0.000	0.500	0.000
C3	-1.393	0.864	0.000
Cl4	2.754	-0.158	0.000
Cl5	-2.481	-0.574	0.000
H6	-1.650	1.442	0.885
H7	-1.650	1.442	-0.885

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1992	2.6391	1.6324	3.7363	3.1927	3.1927
C2	1.1992		1.4401	2.8316	2.7034	2.0955	2.0955
C3	2.6391	1.4401		4.2715	1.8035	1.0875	1.0875
Cl4	1.6324	2.8316	4.2715		5.2511	4.7680	4.7680
Cl5	3.7363	2.7034	1.8035	5.2511		2.3537	2.3537
H6	3.1927	2.0955	1.0875	4.7680	2.3537		1.7703
H7	3.1927	2.0955	1.0875	4.7680	2.3537	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.410	C2	C1	Cl4	179.328
C2	C3	Cl5	112.430	C2	C3	H6	111.236
C2	C3	H7	111.236	Cl5	C3	H6	106.357
Cl5	C3	H7	106.357	H6	C3	H7	108.968

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)

using model chemistry: B1B95/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.319
2	C	0.505
3	C	-0.678
4	Cl	-0.054
5	Cl	-0.052
6	H	0.300
7	H	0.300

	x	y	z	Total
	0.711	1.696	0.000	1.839
CHELPG
AIM
ESP

	x	y	z
x	13.280	-0.234	0.000
y	-0.234	5.543	0.000
z	0.000	0.000	3.938

<r²>	302.981
(<r²>)^1/2	17.406

All results from a given calculation for CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)